Multidimensional replica-exchange method for free-energy calculations
Multidimensional replica-exchange method for free-energy calculations
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DOI：
10.1063/1.1308516
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发表时间：
2000-10-15
影响因子：
4.4
通讯作者：
Okamoto, Y
中科院分区：
文献类型：
--
作者：
Sugita, Y;Kitao, A;Okamoto, Y
我们已经开发了一种新的模拟算法的自由能计算。该方法是复制交换法的多维扩展。在原有的副本交换方法中，在模拟过程中交换具有不同温度的副本对，而在新算法中，交换具有不同温度和/或不同势能参数的副本对。这极大地增强了构象空间的采样，并允许使用加权直方图分析方法从单次模拟运行在宽温度范围内精确计算自由能。(C)2000年美国物理学会。[S0021- 9606（00）50739-9]。
We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in the original replica-exchange method, pairs of replicas with different temperatures and/or different parameters of the potential energy are exchanged in the new algorithm. This greatly enhances the sampling of the conformational space and allows accurate calculations of free energy in a wide temperature range from a single simulation run, using the weighted histogram analysis method. (C) 2000 American Institute of Physics. [S0021- 9606(00)50739-9].